The Effect of Solvation on the Mean Excitation Energy of Glycine

Kestutis Aidas; Jacob Kongsted; John R. Sabin; Jens Oddershede; Kurt Valentin Mikkelsen; Stephan P. A. Sauer

doi:10.1021/jz900100d

The Effect of Solvation on the Mean Excitation Energy of Glycine

Kestutis Aidas, Jacob Kongsted, John R. Sabin, Jens Oddershede, Kurt Valentin Mikkelsen, Stephan P. A. Sauer

Department of Chemistry

15 Citations (Scopus)

Abstract

Theoretical studies of energy deposition by fast ions on biological molecules are often carried out using isolated (gas phase) target molecules, while in fact the molecules are in an intracellular aqueous environment. The question then arises as to whether conclusions drawn from fast ion collisions with isolated biomolecules are applicable to the in vivo situation. In this contribution, we examine the prototypical case of the mean excitation energy of glycine for the isolated molecule and for the solvated molecule, using the polarizable quantum mechanics/molecular mechanics (QM/MM) approach employing both Hartree-Fock and density functional theory wave functions. The solvent shifts are approximately 2% of the isotropic mean excitation energy and are thus larger than the effect of electron correlation.

Original language	English
Journal	The Journal of Physical Chemistry Letters
Volume	1
Pages (from-to)	242-245
DOIs	https://doi.org/10.1021/jz900100d
Publication status	Published - Jan 2010

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title = "The Effect of Solvation on the Mean Excitation Energy of Glycine",

abstract = "Theoretical studies of energy deposition by fast ions on biological molecules are often carried out using isolated (gas phase) target molecules, while in fact the molecules are in an intracellular aqueous environment. The question then arises as to whether conclusions drawn from fast ion collisions with isolated biomolecules are applicable to the in vivo situation. In this contribution, we examine the prototypical case of the mean excitation energy of glycine for the isolated molecule and for the solvated molecule, using the polarizable quantum mechanics/molecular mechanics (QM/MM) approach employing both Hartree-Fock and density functional theory wave functions. The solvent shifts are approximately 2% of the isotropic mean excitation energy and are thus larger than the effect of electron correlation.",

author = "Kestutis Aidas and Jacob Kongsted and Sabin, {John R.} and Jens Oddershede and Mikkelsen, {Kurt Valentin} and Sauer, {Stephan P. A.}",

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T1 - The Effect of Solvation on the Mean Excitation Energy of Glycine

AU - Aidas, Kestutis

AU - Kongsted, Jacob

AU - Sabin, John R.

AU - Oddershede, Jens

AU - Mikkelsen, Kurt Valentin

AU - Sauer, Stephan P. A.

PY - 2010/1

Y1 - 2010/1

N2 - Theoretical studies of energy deposition by fast ions on biological molecules are often carried out using isolated (gas phase) target molecules, while in fact the molecules are in an intracellular aqueous environment. The question then arises as to whether conclusions drawn from fast ion collisions with isolated biomolecules are applicable to the in vivo situation. In this contribution, we examine the prototypical case of the mean excitation energy of glycine for the isolated molecule and for the solvated molecule, using the polarizable quantum mechanics/molecular mechanics (QM/MM) approach employing both Hartree-Fock and density functional theory wave functions. The solvent shifts are approximately 2% of the isotropic mean excitation energy and are thus larger than the effect of electron correlation.

AB - Theoretical studies of energy deposition by fast ions on biological molecules are often carried out using isolated (gas phase) target molecules, while in fact the molecules are in an intracellular aqueous environment. The question then arises as to whether conclusions drawn from fast ion collisions with isolated biomolecules are applicable to the in vivo situation. In this contribution, we examine the prototypical case of the mean excitation energy of glycine for the isolated molecule and for the solvated molecule, using the polarizable quantum mechanics/molecular mechanics (QM/MM) approach employing both Hartree-Fock and density functional theory wave functions. The solvent shifts are approximately 2% of the isotropic mean excitation energy and are thus larger than the effect of electron correlation.

U2 - 10.1021/jz900100d

DO - 10.1021/jz900100d

M3 - Journal article

SN - 1948-7185

VL - 1

SP - 242

EP - 245

JO - Journal of Physical Chemistry Letters

JF - Journal of Physical Chemistry Letters

ER -

The Effect of Solvation on the Mean Excitation Energy of Glycine

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